3-ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione

C11H16O3 — CID 119095076

IUPAC3-ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione
SMILESCCOc1c(C(CC)CC)c(=O)c1=O
InChIInChI=1S/C11H16O3/c1-4-7(5-2)8-9(12)10(13)11(8)14-6-3/h7H,4-6H2,1-3H3
InChIKeyRTFUZTRZBBQWBA-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.58
Rot. Bonds5

About 3-ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione

3-ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione (PubChem CID 119095076) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione
PubChem CID119095076
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione
SMILESCCOc1c(C(CC)CC)c(=O)c1=O
InChIInChI=1S/C11H16O3/c1-4-7(5-2)8-9(12)10(13)11(8)14-6-3/h7H,4-6H2,1-3H3
InChIKeyRTFUZTRZBBQWBA-UHFFFAOYSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione (CID 119095076) is 3-ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione is CCOc1c(C(CC)CC)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione?
The InChIKey is RTFUZTRZBBQWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-7(5-2)8-9(12)10(13)11(8)14-6-3/h7H,4-6H2,1-3H3.
What are the key properties of 3-ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione?
3-ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione has a molecular weight of 196.25 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 119095076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).